Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground state geometrical structure and vibrational wavenumbers were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman spectrometry in the range of 4000-400 cm -1 and 4000-10 cm -1 ; respectively. The fundamental assignments were done on the basis of the recorded spectra and total energy distribution (TED) of the vibrational modes. The 1 H and 13 C NMR spectra were recorded in deuterated DMSO solution, and gauge-invariant atomic orbitals (GIAOs) method was used to predict the isotropic chemical shifts. The UV-Vis absorption spectra of the compound were observed in the range of 200-800 nm in ethanol, methanol and water solvents. To investigate the nonlinear optical properties, the polarizability, anisotropy of polarizability and molecular first hyperpolarizability were computed. A detailed description of spectroscopic behaviors of compound was given based on the comparison of experimental measurements and theoretical computations. © 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
2-(4-Hydroxyphenylazo)benzoic acid, Quantum chemical calculations, Spectroscopic characterization, Atomic orbital, Basis sets, Density functionals, Electronic transition, Experimental measurements, Experimental techniques, First hyperpolarizabilities, FT-Raman, Geometrical structure, Isotropic chemical shifts, NMR spectrum, Non-linear optical, Non-linear optical properties, Polarizabilities, Quantum chemical calculations, Spectroscopic behavior, Spectroscopic characterization, Title compounds, Total energy distributions, UV-VIS absorption spectra, Vibrational modes, Vibrational wavenumbers, Water solvents, Benzoic acid, Chemical shift, Ethanol, Geometry, Methanol, Nonlinear optics, Nuclear magnetic resonance spectroscopy, Organic solvents, Polarization, Spectrometry, Ultraviolet spectroscopy, Quantum chemistry, 2 (4 hydroxyphenylazo)benzoic acid, azo compound, article, chemical structure, chemistry, infrared spectroscopy, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, Azo Compounds, Magnetic Resonance Spectroscopy, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, 2-(4-Hydroxyphenylazo)benzoic acid, Quantum chemical calculations, Spectroscopic characterization, Atomic orbital, Basis sets, Density functionals, Electronic transition, Experimental measurements, Experimental techniques, First hyperpolarizabilities, FT-Raman, Geometrical structure, Isotropic chemical shifts, NMR spectrum, Non-linear optical, Non-linear optical properties, Polarizabilities, Quantum chemical calculations, Spectroscopic behavior, Spectroscopic characterization, Title compounds, Total energy distributions, UV-VIS absorption spectra, Vibrational modes, Vibrational wavenumbers, Water solvents, Benzoic acid, Chemical shift, Ethanol, Geometry, Methanol, Nonlinear optics, Nuclear magnetic resonance spectroscopy, Organic solvents, Polarization, Spectrometry, Ultraviolet spectroscopy, Quantum chemistry, 2 (4 hydroxyphenylazo)benzoic acid, azo compound, article, chemical structure, chemistry, infrared spectroscopy, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, Azo Compounds, Magnetic Resonance Spectroscopy, Models, Molecular, Quantum Theory, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman
Kaynak
WoS Q Değeri
Scopus Q Değeri
Cilt
105
